logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03268786

 MMsINC code: MMs01341231
Type: Neutral
Formula: C27H28N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H28N2O4/c1-19(2)24(29-26(31)22-16-10-5-11-17-22)27(32)33-18-23(30)28-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,19,24-25H,18H2,1-2H3,(H,28,30)(H,29,31)/t24-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=114.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.531 g/mol  logS: -6.3783  SlogP: 3.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587078  Sterimol/B1: 2.76099  Sterimol/B2: 3.21956  Sterimol/B3: 5.82034
  Sterimol/B4: 7.93892  Sterimol/L: 20.9326 
 
 Surface and Volume Properties
  Accessible surface: 776.281  Positive charged surface: 444.772  Negative charged surface: 331.509  Volume: 439.625
  Hydrophobic surface: 651.966  Hydrophilic surface: 124.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.